(2S)-6-[[benzyl(propan-2-yl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid

C28H41N3O5S — CID 513751

IUPAC(2S)-6-[[benzyl(propan-2-yl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)N(Cc2ccccc2)C(C)C)C(=O)O)cc1
InChIInChI=1S/C28H41N3O5S/c1-21(2)19-31(37(35,36)25-16-14-23(5)15-17-25)26(27(32)33)13-9-10-18-29-28(34)30(22(3)4)20-24-11-7-6-8-12-24/h6-8,11-12,14-17,21-22,26H,9-10,13,18-20H2,1-5H3,(H,29,34)(H,32,33)/t26-/m0/s1
InChIKeyURMXWTWEOOMAMJ-SANMLTNESA-N
MW531.72 g/mol
LogP4.89
Rot. Bonds14

About (2S)-6-[[benzyl(propan-2-yl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid

(2S)-6-[[benzyl(propan-2-yl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid (PubChem CID 513751) has the molecular formula C28H41N3O5S and a molecular weight of 531.72 g/mol. Its IUPAC name is (2S)-6-[[benzyl(propan-2-yl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[[benzyl(propan-2-yl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
PubChem CID513751
Molecular FormulaC28H41N3O5S
Molecular Weight531.72 g/mol
Exact Mass531.28
IUPAC Name(2S)-6-[[benzyl(propan-2-yl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)N(Cc2ccccc2)C(C)C)C(=O)O)cc1
InChIInChI=1S/C28H41N3O5S/c1-21(2)19-31(37(35,36)25-16-14-23(5)15-17-25)26(27(32)33)13-9-10-18-29-28(34)30(22(3)4)20-24-11-7-6-8-12-24/h6-8,11-12,14-17,21-22,26H,9-10,13,18-20H2,1-5H3,(H,29,34)(H,32,33)/t26-/m0/s1
InChIKeyURMXWTWEOOMAMJ-SANMLTNESA-N
XLogP4.89
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.72
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-6-[(2-anilinoacetyl)amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 508626
(2S)-2-[isobutyl(p-tolylsulfonyl)amino]-6-(3-phenylpropanoylamino)hexanoic acid
CID 513403
(2S)-2-[isobutyl(p-tolylsulfonyl)amino]-6-[(2-phenylsulfanylacetyl)amino]hexanoic acid
CID 513413
prolyl-2,3-diaminopropionic acid (DAP) scaffold, 26
CID 23634658
(2S)-6-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 508601
(2S)-2-[isobutyl(p-tolylsulfonyl)amino]-6-[[(2S)-2-(methylamino)-3-phenyl-propanoyl]amino]hexanoic acid
CID 508609
(2S)-2-[isobutyl(p-tolylsulfonyl)amino]-6-[[2-(N-methylanilino)acetyl]amino]hexanoic acid
CID 508637
(2S)-6-[(2,2-diphenylacetyl)amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 513407
(2S)-2-[isobutyl(p-tolylsulfonyl)amino]-6-[(2-oxo-3-phenyl-propanoyl)amino]hexanoic acid
CID 513412
(2S)-6-[[2-(benzenesulfonyl)acetyl]amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 513414
(2S)-6-(benzylcarbamoylamino)-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 513415
(2S)-6-[[benzyl(methyl)carbamoyl]amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 513416

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[benzyl(propan-2-yl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The IUPAC name of (2S)-6-[[benzyl(propan-2-yl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid (CID 513751) is (2S)-6-[[benzyl(propan-2-yl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-6-[[benzyl(propan-2-yl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The canonical SMILES for (2S)-6-[[benzyl(propan-2-yl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid is Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)N(Cc2ccccc2)C(C)C)C(=O)O)cc1.
What is the InChIKey of (2S)-6-[[benzyl(propan-2-yl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The InChIKey is URMXWTWEOOMAMJ-SANMLTNESA-N. The full InChI is InChI=1S/C28H41N3O5S/c1-21(2)19-31(37(35,36)25-16-14-23(5)15-17-25)26(27(32)33)13-9-10-18-29-28(34)30(22(3)4)20-24-11-7-6-8-12-24/h6-8,11-12,14-17,21-22,26H,9-10,13,18-20H2,1-5H3,(H,29,34)(H,32,33)/t26-/m0/s1.
What are the key properties of (2S)-6-[[benzyl(propan-2-yl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
(2S)-6-[[benzyl(propan-2-yl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid has a molecular weight of 531.72 g/mol, XLogP of 4.89, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[benzyl(propan-2-yl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid is sourced from PubChem (CID 513751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).